Task 38624850
| Name | cdk8_A07_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7255_0 |
| Workunit | 31575190 |
| Created | 23 Apr 2026, 8:39:37 UTC |
| Sent | 23 Apr 2026, 8:39:43 UTC |
| Report deadline | 28 Apr 2026, 8:39:43 UTC |
| Received | 23 Apr 2026, 8:44:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651883 |
| Run time | 2 min 4 sec |
| CPU time | 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,907.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 804.67 MB |
| Peak swap size | 19.18 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:40:34 (14016): wrapper (7.9.26016): starting
10:40:34 (14016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
10:40:36 (14016): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:36 (14016): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
10:41:44 (14016): C:/Windows/system32/cmd.exe exited; CPU time 56.453125
10:41:44 (14016): app exit status: 0x16
10:41:44 (14016): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 623365 bytes.
Dumping objects ->
{3835202} normal block at 0x00000000026E8930, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x0000000000454C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x0000000000454BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835169} normal block at 0x00000000004548A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x0000000000454830, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835127} normal block at 0x00000000026F5000, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x000000000044D4A0, 8 bytes long.
Data: < Ž > 00 00 8E 00 00 00 00 00
{3833953} normal block at 0x000000000044D5E0, 8 bytes long.
Data: <0ÕC > 30 D5 43 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000440930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000000000441B40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000000000455A90, 16 bytes long.
Data: < dE > 18 64 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000000000455360, 16 bytes long.
Data: <ðcE > F0 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000000004511E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000000000456030, 16 bytes long.
Data: <ÈcE > C8 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000000000455770, 16 bytes long.
Data: < cE > A0 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000000000455860, 16 bytes long.
Data: <xcE > 78 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000000000455F90, 16 bytes long.
Data: <PcE > 50 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000000000454590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000000000455270, 16 bytes long.
Data: <x D > 78 05 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000000000450880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000000000455180, 16 bytes long.
Data: <P D > 50 05 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000000000455720, 16 bytes long.
Data: <( D > 28 05 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000000000455590, 16 bytes long.
Data: < D > 00 05 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000000004559F0, 16 bytes long.
Data: <Ø D > D8 04 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000000000455D60, 16 bytes long.
Data: <° D > B0 04 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000000004556D0, 16 bytes long.
Data: < D > 88 04 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000000004512A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000000004552C0, 16 bytes long.
Data: <` D > 60 04 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000000000440460, 320 bytes long.
Data: <ÀRE   E > C0 52 45 00 00 00 00 00 A0 12 45 00 00 00 00 00
{272} normal block at 0x0000000000455310, 16 bytes long.
Data: <0cE > 30 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000000000455D10, 16 bytes long.
Data: < cE > 08 63 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000000000451000, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000000000455E00, 16 bytes long.
Data: <àbE > E0 62 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000000000450CA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000000004553B0, 16 bytes long.
Data: <(bE > 28 62 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000000000455F40, 16 bytes long.
Data: < bE > 00 62 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000000000455EF0, 16 bytes long.
Data: <ØaE > D8 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000000000455680, 16 bytes long.
Data: <°aE > B0 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000000000455B80, 16 bytes long.
Data: < aE > 88 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000000000456080, 16 bytes long.
Data: <`aE > 60 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000000000455540, 16 bytes long.
Data: < IE > 80 49 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000000000454980, 40 bytes long.
Data: <@UE Po > 40 55 45 00 00 00 00 00 00 50 6F 02 00 00 00 00
{258} normal block at 0x00000000004554F0, 16 bytes long.
Data: <@aE > 40 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000000000455BD0, 16 bytes long.
Data: < aE > 18 61 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000000004513C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000000000455EA0, 16 bytes long.
Data: <ð`E > F0 60 45 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000000004560F0, 992 bytes long.
Data: < ^E À E > A0 5E 45 00 00 00 00 00 C0 13 45 00 00 00 00 00
{90} normal block at 0x0000000000451180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000000000044D310, 16 bytes long.
Data: <àÃC > E0 C3 43 00 00 00 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000000000043C3E0, 40 bytes long.
Data: < ÓD E > 10 D3 44 00 00 00 00 00 80 11 45 00 00 00 00 00
{67} normal block at 0x000000000044D900, 16 bytes long.
Data: < êØ#÷ > 80 EA D8 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000000000044D040, 16 bytes long.
Data: <@éØ#÷ > 40 E9 D8 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000000000044D270, 16 bytes long.
Data: <øWÕ#÷ > F8 57 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000000000044D540, 16 bytes long.
Data: <ØWÕ#÷ > D8 57 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000000000044D360, 16 bytes long.
Data: <P Õ#÷ > 50 04 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000000000044DC70, 16 bytes long.
Data: <0 Õ#÷ > 30 04 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000000000044CEB0, 16 bytes long.
Data: <à Õ#÷ > E0 02 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000000000044D220, 16 bytes long.
Data: < Õ#÷ > 10 04 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000000000044D1D0, 16 bytes long.
Data: <p Õ#÷ > 70 04 D5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000000000044D090, 16 bytes long.
Data: < ÀÓ#÷ > 18 C0 D3 23 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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